2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one

C13H24O2 — CID 89076226

IUPAC2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)C
InChIInChI=1S/C13H24O2/c1-7-13(6,12(14)11(4)5)15-9-8-10(2)3/h10H,4,7-9H2,1-3,5-6H3
InChIKeyHBUYNWNYTRBQIL-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds7

About 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one

2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one (PubChem CID 89076226) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one.

Molecular Properties

Compound Name2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one
PubChem CID89076226
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)C(C)(CC)OCCC(C)C
InChIInChI=1S/C13H24O2/c1-7-13(6,12(14)11(4)5)15-9-8-10(2)3/h10H,4,7-9H2,1-3,5-6H3
InChIKeyHBUYNWNYTRBQIL-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Ethoxy-2,5-dimethylcyclopent-2-en-1-one
CID 135014431
(5S)-5-ethoxy-2,5-dimethylcyclopent-2-en-1-one
CID 135014768
4-Methoxy-2,4-dimethylpent-1-en-3-one
CID 79196930
4-(3-Methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693671
4-(3-Hydroxypentoxy)-2,4-dimethylhex-1-en-3-one
CID 88230113
4-Ethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 88559794
4-Ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 88870341
2,4-Dimethyl-4-(4-methylpentan-2-yloxy)hex-1-en-3-one
CID 88910621
4-(3-Ethylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89035499
4-Ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
CID 89071318
4-(3,3-Dimethylpentoxy)-2,4-dimethylpent-1-en-3-one
CID 89095485
4-(3-Ethoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89149978

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one?
The IUPAC name of 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one (CID 89076226) is 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one.
What is the SMILES notation for 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one?
The canonical SMILES for 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one is C=C(C)C(=O)C(C)(CC)OCCC(C)C.
What is the InChIKey of 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one?
The InChIKey is HBUYNWNYTRBQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-13(6,12(14)11(4)5)15-9-8-10(2)3/h10H,4,7-9H2,1-3,5-6H3.
What are the key properties of 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one?
2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-(3-methylbutoxy)hex-1-en-3-one is sourced from PubChem (CID 89076226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).